Paper Title:
First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO
  Abstract

The formation energy and electronic structures of Fluorine-doped ZnO have been calculated by the first principles. The calculated results show that Fi, which is easier to form under O-rich conditions, is helpful to achieve p-type ZnO. The main contribution of accept level are the hybridization between F(2p),O (2p) and Zn(3d) states which are near the top of the valence band.

  Info
Periodical
Advanced Materials Research (Volumes 295-297)
Chapter
Chapter 1: Materials Properties
Edited by
Pengcheng Wang, Liqun Ai, Yungang Li, Xiaoming Sang and Jinglong Bu
Pages
1319-1321
DOI
10.4028/www.scientific.net/AMR.295-297.1319
Citation
Q. X. Wan, L. L. Chen, Z. H. Xiong, D. M. Li, "First-Principles Calculations for Electronic Structures of Flourine-Doped ZnO", Advanced Materials Research, Vols. 295-297, pp. 1319-1321, 2011
Online since
July 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Pei Lin Han, Xiao Jing Wang, Yan Hong Zhao, Chang He Tang
Abstract:Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density...
1245
Authors: Faiz Salleh, Hiroya Ikeda
Abstract:We calculated the Seebeck coefficient of heavily-doped Si based on theoretical models of impurity-band formation, ionization-energy shift and...
197
Authors: Miao Sun, Gong Lian Wu, Ting Ye, Hui Zhang, Zhao Di Yang, Ze Sheng Li
Chapter 14: Mechanical Behavior and Fracture
Abstract:The electronic properties of Al-, P-doped, and Al, P co-doped in a (6, 6) BN nanotubes were obtained using the first principle calculation...
2215
Authors: Xing Gao, Guo You Gan, Ji Kang Yan, Jing Hong Du, Jia Min Zhang, Jian Hong Yi, Li Hui Wang
Chapter 3: Electrical, Magnetic and Optical Ceramics
Abstract:A method using first principles and pseudopotentials based on density functional theory is applied to calculate the electronic structure and...
1257
Authors: Zhong Qiu Xia, Rong Ping Li
Chapter 1: Material Science
Abstract:The band structure and the intensity of states of La-doped ZnTe were obtained using the plane wave ultra soft pseudo potential method based...
11